An ab-initio calculation of half-metallic ferromagnetism in vanadium doped ZnS.

In the current study, the structural, electronic and magnetic properties of Zn 1-x V x S (at x = 0.125 and 0.25) have been investigated using full-potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method within the density functional theory (DFT). The Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) has been applied for optimizing the structural properties. The electronic and magnetic properties were studied by both PBE-GGA and modified Becke and Johnson local spin density approximation (mBJ-LSDA). Results show that the Zn 1-x V x S (at x = 0.125 and 0.25) structures are more stable in the ferromagnetic phase. The density of states and band structure calculations reveal that these compounds exhibit half metallic character with 100% spin polarization at the Fermi level. The energy gap in the minority spin channel increases with an increase in concentration of doping. The values of p–d exchange splitting ΔE v and p–d exchange constants N 0 β are negative, which confirms that the effective potential is more attractive for the minority spin states. Also, it is found that exchange constants N 0 α and N 0 β decreases with the increasing concentration of vanadium, which confirms the ferromagnetic character of these compounds. The calculated total magnetic moments for Zn 1-x V x S are about 3 μB largely arisen from the vanadium doping. [ABSTRACT FROM AUTHOR]